Materials Data on NbSeBr3 by Materials Project
NbSeBr3 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of one NbSeBr3 ribbon oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent Se2- and five Br1- atoms to form a mixture of distorted edge and face-sharing NbSe2Br5 pentagonal bipyramids. There are one shorter (2.61 Å) and one longer (2.68 Å) Nb–Se bond lengths. There are a spread of Nb–Br bond distances ranging from 2.54–2.78 Å. Se2- is bonded in a 8-coordinate geometry to two equivalent Nb5+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Nb5+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb5+ atoms.